2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine

C19H20N2O3 — CID 91269344

IUPAC2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine
SMILESCN1CC=Cc2ccccc2C1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O3/c1-20-13-4-6-15-5-2-3-7-18(15)19(20)12-14-24-17-10-8-16(9-11-17)21(22)23/h2-11,19H,12-14H2,1H3
InChIKeyUQEYFDWSDJWFQY-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.06
Rot. Bonds5

About 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine

2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine (PubChem CID 91269344) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine
PubChem CID91269344
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine
SMILESCN1CC=Cc2ccccc2C1CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O3/c1-20-13-4-6-15-5-2-3-7-18(15)19(20)12-14-24-17-10-8-16(9-11-17)21(22)23/h2-11,19H,12-14H2,1H3
InChIKeyUQEYFDWSDJWFQY-UHFFFAOYSA-N
XLogP4.06
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
1-ethyl-2,5-dimethyl-4-[2-(4-nitrophenoxy)ethyl]piperazine
CID 122133037
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
6,7-dimethoxy-2-[3-(4-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 53390923
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954344
(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
CID 95656887
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
2-methoxy-2-methylpropane;1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 69091522
3-[2-(4-nitrophenoxy)ethoxy]-[1,2,4]triazolo[4,3-a]pyridine
CID 167893657
2-[2-(4-nitrophenoxy)ethyl]cyclopentan-1-one
CID 79564898

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine?
The IUPAC name of 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine (CID 91269344) is 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine.
What is the SMILES notation for 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine?
The canonical SMILES for 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine is CN1CC=Cc2ccccc2C1CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine?
The InChIKey is UQEYFDWSDJWFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-20-13-4-6-15-5-2-3-7-18(15)19(20)12-14-24-17-10-8-16(9-11-17)21(22)23/h2-11,19H,12-14H2,1H3.
What are the key properties of 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine?
2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine has a molecular weight of 324.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine is sourced from PubChem (CID 91269344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).